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ENAMINE-ZINC03354449

 MMsINC code: MMs01391714
Type: Ionized
Formula: C21H28N3O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)NCc1ccccc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C21H27N3O4S/c1-17(21(25)22-16-18-6-4-3-5-7-18)23-12-14-24(15-13-23)29(26,27)20-10-8-19(28-2)9-11-20/h3-11,17H,12-16H2,1-2H3,(H,22,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -3.63884  SlogP: 0.5557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616564  Sterimol/B1: 2.86697  Sterimol/B2: 3.63188  Sterimol/B3: 4.48882
  Sterimol/B4: 7.45257  Sterimol/L: 21.4427 
 
 Surface and Volume Properties
  Accessible surface: 707.001  Positive charged surface: 469.826  Negative charged surface: 237.175  Volume: 402.875
  Hydrophobic surface: 565.234  Hydrophilic surface: 141.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01391713
ENAMINE-ZINC03354449